5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 389912
• Molecular Formular: C24H31N5O4
• Molecular Mass: 453.53404
• Monoisotopic Mass: 453.2376045
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCn2c(=O)[nH]c3c2cccc3)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C24H31N5O4/c1-4-24(21(31)29(15-16(2)3)23(33)26-24)17-9-12-27(13-10-17)20(30)11-14-28-19-8-6-5-7-18(19)25-22(28)32/h5-8,17H,2,4,9-15H2,1,3H3,(H,25,32)(H,26,33)
• InChIKey: MUAOUNDDRNOQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.52899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7583625
• LogD (pH = 7.4): 1.7583312
• Log P: 1.758363
• Molar Refractivity: 124.1614 cm^3
• Polarizability: 47.038174 Å^3
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -4.98
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 6